1-O-hexyl 7-O-(4-methylpentan-2-yl) heptanedioate

C19H36O4 — CID 91718411

IUPAC1-O-hexyl 7-O-(4-methylpentan-2-yl) heptanedioate
SMILESCCCCCCOC(=O)CCCCCC(=O)OC(C)CC(C)C
InChIInChI=1S/C19H36O4/c1-5-6-7-11-14-22-18(20)12-9-8-10-13-19(21)23-17(4)15-16(2)3/h16-17H,5-15H2,1-4H3
InChIKeyXMOACULYPPFNDO-UHFFFAOYSA-N
MW328.49 g/mol
LogP5.04
Rot. Bonds14

About 1-O-hexyl 7-O-(4-methylpentan-2-yl) heptanedioate

1-O-hexyl 7-O-(4-methylpentan-2-yl) heptanedioate (PubChem CID 91718411) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is 1-O-hexyl 7-O-(4-methylpentan-2-yl) heptanedioate.

Molecular Properties

Compound Name1-O-hexyl 7-O-(4-methylpentan-2-yl) heptanedioate
PubChem CID91718411
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name1-O-hexyl 7-O-(4-methylpentan-2-yl) heptanedioate
SMILESCCCCCCOC(=O)CCCCCC(=O)OC(C)CC(C)C
InChIInChI=1S/C19H36O4/c1-5-6-7-11-14-22-18(20)12-9-8-10-13-19(21)23-17(4)15-16(2)3/h16-17H,5-15H2,1-4H3
InChIKeyXMOACULYPPFNDO-UHFFFAOYSA-N
XLogP5.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.49
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-O-hexadecyl 6-O-(4-methylpentan-2-yl) hexanedioate
CID 91713741
5-O-(4-methylpentan-2-yl) 1-O-tetradecyl pentanedioate
CID 91707822
4-O-(4-methylpentan-2-yl) 1-O-nonyl butanedioate
CID 91701966
6-O-(4-methylpentan-2-yl) 1-O-propyl hexanedioate
CID 91713788
6-O-octan-2-yl 1-O-tetradecyl hexanedioate
CID 91714170
5-nonanoyloxyhexyl nonanoate
CID 87588182
6-O-heptan-2-yl 1-O-undecyl hexanedioate
CID 87947854
1-O-dodecyl 6-O-hexan-2-yl hexanedioate
CID 91714154
5-hexanoyloxyhexyl hexanoate
CID 102240365
hexadecyl hexadecanoate;propan-2-yl hexadecanoate
CID 160751215
5-O-(4-methylpentan-2-yl) 1-O-propyl pentanedioate
CID 91708247
4-hexadecanoyloxypentan-2-yl octadecanoate
CID 86056824

Frequently Asked Questions

What is the IUPAC name of 1-O-hexyl 7-O-(4-methylpentan-2-yl) heptanedioate?
The IUPAC name of 1-O-hexyl 7-O-(4-methylpentan-2-yl) heptanedioate (CID 91718411) is 1-O-hexyl 7-O-(4-methylpentan-2-yl) heptanedioate.
What is the SMILES notation for 1-O-hexyl 7-O-(4-methylpentan-2-yl) heptanedioate?
The canonical SMILES for 1-O-hexyl 7-O-(4-methylpentan-2-yl) heptanedioate is CCCCCCOC(=O)CCCCCC(=O)OC(C)CC(C)C.
What is the InChIKey of 1-O-hexyl 7-O-(4-methylpentan-2-yl) heptanedioate?
The InChIKey is XMOACULYPPFNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-5-6-7-11-14-22-18(20)12-9-8-10-13-19(21)23-17(4)15-16(2)3/h16-17H,5-15H2,1-4H3.
What are the key properties of 1-O-hexyl 7-O-(4-methylpentan-2-yl) heptanedioate?
1-O-hexyl 7-O-(4-methylpentan-2-yl) heptanedioate has a molecular weight of 328.49 g/mol, XLogP of 5.04, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 7-O-(4-methylpentan-2-yl) heptanedioate is sourced from PubChem (CID 91718411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).